Molecule card · MolClass #49919
22412031
22412031: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22412031Mitochondrial Fusion · compound_name
- MolClass ID
- 49919
- InChIKey
- AVNFHYUYYYGJPT-WJDWOHSUSA-N
- Canonical SMILES
- Cc1ccc(cc1)Nc4nc(O)c(C=C3C(C)=Nc2ccccc23)s4
- Standard InChI
- InChI=1S/C20H17N3OS/c1-12-7-9-14(10-8-12)22-20-23-19(24)18(25-20)11-16-13(2)21-17-6-4-3-5-15(16)17/h3-11,24H,1-2H3,(H,22,23)/b16-11-
- Stored Murcko scaffold
- n1cc(sc1Nc2ccccc2)C=C3C=Nc4ccccc43
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.588
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 22412031